3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile

C28H21N5O4 — CID 3233347

IUPAC3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile
SMILESCOc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIInChI=1S/C28H21N5O4/c1-35-21-9-11-22(12-10-21)37-28-30-16-24-26(32-28)33(17-19-6-4-8-23(14-19)36-2)27(34)25(31-24)20-7-3-5-18(13-20)15-29/h3-14,16H,17H2,1-2H3
InChIKeyPZOGYHKCTRLYBU-UHFFFAOYSA-N
MW491.51 g/mol
LogP4.58
Rot. Bonds7

About 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile

3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile (PubChem CID 3233347) has the molecular formula C28H21N5O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile
PubChem CID3233347
Molecular FormulaC28H21N5O4
Molecular Weight491.51 g/mol
Exact Mass491.16
IUPAC Name3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile
SMILESCOc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1
InChIInChI=1S/C28H21N5O4/c1-35-21-9-11-22(12-10-21)37-28-30-16-24-26(32-28)33(17-19-6-4-8-23(14-19)36-2)27(34)25(31-24)20-7-3-5-18(13-20)15-29/h3-14,16H,17H2,1-2H3
InChIKeyPZOGYHKCTRLYBU-UHFFFAOYSA-N
XLogP4.58
TPSA112.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile?
The IUPAC name of 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile (CID 3233347) is 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile?
The canonical SMILES for 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile is COc1ccc(Oc2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4cccc(OC)c4)c3n2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile?
The InChIKey is PZOGYHKCTRLYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O4/c1-35-21-9-11-22(12-10-21)37-28-30-16-24-26(32-28)33(17-19-6-4-8-23(14-19)36-2)27(34)25(31-24)20-7-3-5-18(13-20)15-29/h3-14,16H,17H2,1-2H3.
What are the key properties of 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile?
3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile has a molecular weight of 491.51 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenoxy)-8-[(3-methoxyphenyl)methyl]-7-oxopteridin-6-yl]benzonitrile is sourced from PubChem (CID 3233347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).